2-(3-methoxyphenoxymethyl)-N-[1-(1-methyl-1H-pyrazol-4-yl)ethyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 794545
• 分子式: C18H20N4O4
• 平均质量: 356.3758
• 单一同位素质量: 356.14845514
• SMILES: c1(nc(oc1)COc1cc(OC)ccc1)C(=O)NC(c1cn(nc1)C)C
• Canonical SMILES: COc1cccc(c1)OCc1occ(n1)C(=O)NC(c1cnn(c1)C)C
• InChI: InChI=1S/C18H20N4O4/c1-12(13-8-19-22(2)9-13)20-18(23)16-10-26-17(21-16)11-25-15-6-4-5-14(7-15)24-3/h4-10,12H,11H2,1-3H3,(H,20,23)
• InChIKey: HBCWVTWMUJDFAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methoxyphenoxymethyl)-N-[1-(1-methyl-1H-pyrazol-4-yl)ethyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-(3-methoxyphenoxymethyl)-N-[1-(1-methylpyrazol-4-yl)ethyl]-1,3-oxazole-4-carboxamide
• 别名: 2-[(3-methoxyphenoxy)methyl]-N-[1-(1-methyl-1H-pyrazol-4-yl)ethyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.2241745
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4264324
• LogD (pH = 7.4): 1.4265023
• Log P: 1.4265091
• 摩尔折射率: 105.1713 cm^3
• 极化性: 35.683098 Å^3
• 极化表面积: 91.41 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.8
• LOG S: -4.25
• 极化表面积: 91.41 Å^2
• 可自由旋转的化学键: 6